1-[4-[(4-phenyl-1,3-thiazol-2-yl)amino]phenyl]-3-(pyridin-4-ylmethyl)urea

C22H19N5OS — CID 135231442

IUPAC1-[4-[(4-phenyl-1,3-thiazol-2-yl)amino]phenyl]-3-(pyridin-4-ylmethyl)urea
SMILESO=C(NCc1ccncc1)Nc1ccc(Nc2nc(-c3ccccc3)cs2)cc1
InChIInChI=1S/C22H19N5OS/c28-21(24-14-16-10-12-23-13-11-16)25-18-6-8-19(9-7-18)26-22-27-20(15-29-22)17-4-2-1-3-5-17/h1-13,15H,14H2,(H,26,27)(H2,24,25,28)
InChIKeyDYIXEXCQCUBAQH-UHFFFAOYSA-N
MW401.50 g/mol
LogP5.27
Rot. Bonds6

About 1-[4-[(4-phenyl-1,3-thiazol-2-yl)amino]phenyl]-3-(pyridin-4-ylmethyl)urea

1-[4-[(4-phenyl-1,3-thiazol-2-yl)amino]phenyl]-3-(pyridin-4-ylmethyl)urea (PubChem CID 135231442) has the molecular formula C22H19N5OS and a molecular weight of 401.50 g/mol. Its IUPAC name is 1-[4-[(4-phenyl-1,3-thiazol-2-yl)amino]phenyl]-3-(pyridin-4-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[(4-phenyl-1,3-thiazol-2-yl)amino]phenyl]-3-(pyridin-4-ylmethyl)urea
PubChem CID135231442
Molecular FormulaC22H19N5OS
Molecular Weight401.50 g/mol
Exact Mass401.13
IUPAC Name1-[4-[(4-phenyl-1,3-thiazol-2-yl)amino]phenyl]-3-(pyridin-4-ylmethyl)urea
SMILESO=C(NCc1ccncc1)Nc1ccc(Nc2nc(-c3ccccc3)cs2)cc1
InChIInChI=1S/C22H19N5OS/c28-21(24-14-16-10-12-23-13-11-16)25-18-6-8-19(9-7-18)26-22-27-20(15-29-22)17-4-2-1-3-5-17/h1-13,15H,14H2,(H,26,27)(H2,24,25,28)
InChIKeyDYIXEXCQCUBAQH-UHFFFAOYSA-N
XLogP5.27
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.50
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide
CID 110492822
1-[(4-methylphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
CID 87405083
1-[(1R)-1-(4-phenyl-1,3-thiazol-2-yl)ethyl]-3-(pyridin-4-ylmethyl)urea
CID 95760159
4-[(4-phenyl-1,3-thiazol-2-yl)amino]benzoic acid
CID 877536
2-fluoro-N-[4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide
CID 110492826
N-[4-(2-anilino-1,3-thiazol-4-yl)phenyl]propanamide;hydrochloride
CID 42914899
2-(phenylcarbamoylamino)-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide
CID 16948254
1-[4-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]-3-(1H-pyrazol-4-ylmethyl)urea
CID 135231082
3-methyl-N-[4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl]but-2-enamide
CID 110492935
1-phenyl-3-[2-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]urea
CID 110317790
N-phenyl-4-(pyridin-4-ylmethylcarbamoylamino)benzamide
CID 135223119
4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]benzoate
CID 3513785

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-phenyl-1,3-thiazol-2-yl)amino]phenyl]-3-(pyridin-4-ylmethyl)urea?
The IUPAC name of 1-[4-[(4-phenyl-1,3-thiazol-2-yl)amino]phenyl]-3-(pyridin-4-ylmethyl)urea (CID 135231442) is 1-[4-[(4-phenyl-1,3-thiazol-2-yl)amino]phenyl]-3-(pyridin-4-ylmethyl)urea.
What is the SMILES notation for 1-[4-[(4-phenyl-1,3-thiazol-2-yl)amino]phenyl]-3-(pyridin-4-ylmethyl)urea?
The canonical SMILES for 1-[4-[(4-phenyl-1,3-thiazol-2-yl)amino]phenyl]-3-(pyridin-4-ylmethyl)urea is O=C(NCc1ccncc1)Nc1ccc(Nc2nc(-c3ccccc3)cs2)cc1.
What is the InChIKey of 1-[4-[(4-phenyl-1,3-thiazol-2-yl)amino]phenyl]-3-(pyridin-4-ylmethyl)urea?
The InChIKey is DYIXEXCQCUBAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5OS/c28-21(24-14-16-10-12-23-13-11-16)25-18-6-8-19(9-7-18)26-22-27-20(15-29-22)17-4-2-1-3-5-17/h1-13,15H,14H2,(H,26,27)(H2,24,25,28).
What are the key properties of 1-[4-[(4-phenyl-1,3-thiazol-2-yl)amino]phenyl]-3-(pyridin-4-ylmethyl)urea?
1-[4-[(4-phenyl-1,3-thiazol-2-yl)amino]phenyl]-3-(pyridin-4-ylmethyl)urea has a molecular weight of 401.50 g/mol, XLogP of 5.27, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-phenyl-1,3-thiazol-2-yl)amino]phenyl]-3-(pyridin-4-ylmethyl)urea is sourced from PubChem (CID 135231442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).